6-cyclopropyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 610823
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1c(noc1CN(c1cc(C2CC2)ncn1)C)c1ccccc1
• Canonical SMILES: CN(c1ncnc(c1)C1CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O/c1-22(15-9-14(12-7-8-12)18-11-19-15)10-16-20-17(21-23-16)13-5-3-2-4-6-13/h2-6,9,11-12H,7-8,10H2,1H3
• InChIKey: XVLLXLPHOWDCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4739544
• LogD (pH = 7.4): 3.766757
• Log P: 3.7721798
• 摩尔折射率: 99.4219 cm^3
• 极化性: 33.052452 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.34
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5